2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C92H58N6S2 — CID 159691054

About 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 159691054) has the molecular formula C92H58N6S2 and a molecular weight of 1311.65 g/mol. Its IUPAC name is 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 159691054
• Molecular Formula: C92H58N6S2
• Molecular Weight: 1311.65 g/mol
• Exact Mass: 1310.42
• IUPAC Name: 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3sc4cccc(-c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)c4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3sc4cccc(-c5ccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)cc5)c4c3n2)cc1
• InChI: InChI=1S/2C46H29N3S/c1-4-14-32(15-5-1)42-45-43(48-46(47-42)33-16-6-2-7-17-33)41-35(21-13-25-40(41)50-45)30-26-28-31(29-27-30)36-22-12-23-38-37-20-10-11-24-39(37)49(44(36)38)34-18-8-3-9-19-34;1-4-13-32(14-5-1)43-45-44(48-46(47-43)33-15-6-2-7-16-33)42-36(20-12-22-41(42)50-45)31-25-23-30(24-26-31)34-27-28-38-37-19-10-11-21-39(37)49(40(38)29-34)35-17-8-3-9-18-35/h2*1-29H
• InChIKey: MWKMDVREQDJWFT-UHFFFAOYSA-N
• XLogP: 25.22
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.65
LogP ≤ 5	25.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 159691054) is 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3sc4cccc(-c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)c4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3sc4cccc(-c5ccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)cc5)c4c3n2)cc1.

What is the InChIKey of 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is MWKMDVREQDJWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H29N3S/c1-4-14-32(15-5-1)42-45-43(48-46(47-42)33-16-6-2-7-17-33)41-35(21-13-25-40(41)50-45)30-26-28-31(29-27-30)36-22-12-23-38-37-20-10-11-24-39(37)49(44(36)38)34-18-8-3-9-19-34;1-4-13-32(14-5-1)43-45-44(48-46(47-43)33-15-6-2-7-16-33)42-36(20-12-22-41(42)50-45)31-25-23-30(24-26-31)34-27-28-38-37-19-10-11-21-39(37)49(40(38)29-34)35-17-8-3-9-18-35/h2*1-29H.

What are the key properties of 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1311.65 g/mol, XLogP of 25.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 159691054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).